MMsINC Database Search


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MMsINC code: MMs00627381

Type: Neutral
Formula: C₁₆H₁₃ClO₅

SMILES:

Clc1cc(C(OCc2ccc(cc2)C(OC)=O)=O)c(O)cc1

InChI:

InChI=1/C16H13ClO5/c1-21-15(19)11-4-2-10(3-5-11)9-22-16(20)13-8-12(17)6-7-14(13)18/h2-8,18H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2745 kcal/mol

Physical Properties
Molecular Weight: 320.728 g/mol	logS: -4.28858	SlogP: 3.4556	Reactive groups: 0

Topological Properties
Globularity: 0.046434	Sterimol/B1: 3.17813	Sterimol/B2: 4.2793	Sterimol/B3: 4.76617
Sterimol/B4: 5.25836	Sterimol/L: 17.595

Surface and Volume Properties
Accessible surface: 568.137	Positive charged surface: 320.057	Negative charged surface: 248.08	Volume: 281.25
Hydrophobic surface: 447.038	Hydrophilic surface: 121.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.